CAS 17912-85-5|Hopeaphenol|(1R,8R,9S,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.01...

General Information

Structure

Molecular Formula

C₅₆H₄₂O₁₂

Molecular Mass

906.92548

Exact Mass

906.26762678

Charge

InChI

InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52?,53-,54-,55+,56+/m1/s1

InChIKey

YQQUILZPDYJDQJ-KLIIVJQHSA-N

Canonic Smiles

Oc1ccc(cc1)[C@H]1C([C@H]2[C@H](c3ccc(cc3)O)c3c(O)cc(cc3[C@@H]3c4c2cc(O)cc4O[C@H]3c2ccc(cc2)O)O)c2cc(O)cc3c2[C@@H](c2c1c(O)cc(c2)O)[C@@H](O3)c1ccc(cc1)O

Isomeric Smiles

Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc3c2[C@H]1c1cc(O)cc(O)c1[C@@H](c1ccc(O)cc1)C3[C@H]1[C@H](c2ccc(O)cc2)c2c(cc(O)cc2O)[C@@H]2c3c1cc(O)cc3O[C@H]2c1ccc(O)cc1

Calculated Properties

JChem

Acid pKa

8.690629

H Acceptors

H Donor

LogD (pH = 5.5)

10.430083

LogD (pH = 7.4)

10.408346

Log P

10.430362

Molar Refractivity

253.11

Polarizability

96.20743

Polar Surface Area

220.76

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Hopeaphenol

IUPAC name

(1R,8R,9S,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol

IUPAC Traditional name